2-(1,3-thiazol-4-yl)(4,5,6,7-2H4)-1H-1,3-benzodiazole

• ChemBase ID: 178507
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: c1cccc2c1[nH]c(n2)c1cscn1
• Canonical SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)
• InChIKey: WJCNZQLZVWNLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-4-yl)(4,5,6,7-^2H₄)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1,3-thiazol-4-yl)(4,5,6,7-^2H₄)-1H-1,3-benzodiazole
• Synonyms: 2-(4-Thiazolyl)-1H-benzimidazole-d4; 4-(2-Benzymidazolyl)thiazole-d4; MK 360-d4; Equizole-d4; Mertect-d4; Mintezol-d4; Tecto-d4; Thiabendazole-d4 (Major)

Database IDs

• PubChem SID: 164234417
• PubChem CID: 45040513

CALCULATED PROPERTIES

• Acid pKa: 10.276095
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.313469
• LogD (pH = 7.4): 2.3282127
• Log P: 2.3289173
• Molar Refractivity: 64.9065 cm^3
• Polarizability: 22.732832 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Dimethylformamide; Ethanol; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 301-303°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - T344152

A labelled version of Thiabendazole, a drug used in the treatment of helminthiases.

REFERENCES

• Tocco, D.J., et al.: J. Med. Chem., 7, 399 (1964)
• Robinson, H.J., et al.: Toxicol. Appl. Pharmacol., 7, 53 (1964)
• Kates, K.C., et al.: J. Parasitol., 57, 356 (1964)
• Kapoor, V.K., et al.: Anal. Profiles Drug Subs., 16, 611 (1964)